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Mol:FL5FACGL0069 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
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M STY 1 4 SUP<br />
M SLB 1 4 4<br />
M SAL 4 2 67 68<br />
M SBL 4 1 73<br />
M SMT 4 CH2OH<br />
M SVB 4 73 -0.2077 -3.0248<br />
M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 63 64<br />
M SBL 3 1 69<br />
M SMT 3 CH2OH<br />
M SVB 3 69 -2.892 -0.7694<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 69 70<br />
M SBL 2 1 75<br />
M SMT 2 OCH3<br />
M SVB 2 75 4.2664 2.8597<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 65 66<br />
M SBL 1 1 71<br />
M SMT 1 OCH3<br />
M SVB 1 71 2.4083 3.1897<br />
S SKP 8<br />
ID FL5FACGL0069<br />
KNApSAcK_ID C00005988<br />
NAME Quercetin 3-(6''''-sinapylsophorotrioside)<br />
CAS_RN 167638-67-7<br />
FORMULA C44H50O26<br />
EXACTMASS 994.2590317720001<br />
AVERAGEMASS 994.8522<br />
SMILES COc(c1)c(c(cc(C=CC(=O)OCC([C@H]2O)O[C@H](OC(C7O)[C@@H](O[C@H](CO)[C@@H]7O)O[C@@H]([C@H]6O)[C@@H](OC([C@@H]6O)CO)OC(C4=O)=C(c(c5)ccc(c5O)O)Oc(c34)cc(O)cc(O)3)[C@@H]([C@@H]2O)O)1)OC)O<br />
M END<br />
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